(E)-3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)prop-2-enoic acid

C17H17ClO2S — CID 83954336

IUPAC(E)-3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)prop-2-enoic acid
SMILESCC(C)(C)c1ccc(/C=C(\C(=O)O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C17H17ClO2S/c1-17(2,3)12-6-4-11(5-7-12)10-13(16(19)20)14-8-9-15(18)21-14/h4-10H,1-3H3,(H,19,20)/b13-10-
InChIKeyURQXKRZTWIONHD-RAXLEYEMSA-N
MW320.84 g/mol
LogP5.32
Rot. Bonds3

About (E)-3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)prop-2-enoic acid

(E)-3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)prop-2-enoic acid (PubChem CID 83954336) has the molecular formula C17H17ClO2S and a molecular weight of 320.84 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)prop-2-enoic acid
PubChem CID83954336
Molecular FormulaC17H17ClO2S
Molecular Weight320.84 g/mol
Exact Mass320.06
IUPAC Name(E)-3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)prop-2-enoic acid
SMILESCC(C)(C)c1ccc(/C=C(\C(=O)O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C17H17ClO2S/c1-17(2,3)12-6-4-11(5-7-12)10-13(16(19)20)14-8-9-15(18)21-14/h4-10H,1-3H3,(H,19,20)/b13-10-
InChIKeyURQXKRZTWIONHD-RAXLEYEMSA-N
XLogP5.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.84
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid
CID 83951124
(Z)-3-(4-tert-butylphenyl)-2-phenylprop-2-enoic acid
CID 43344010
(E)-3-(4-chloro-3-nitrophenyl)-2-(5-chlorothiophen-2-yl)prop-2-enoic acid
CID 112721134
(Z)-3-(4-tert-butylphenyl)-2-(3-chloro-4-methylphenyl)prop-2-enoic acid
CID 83954326
3-[4-(4-tert-butylphenyl)phenyl]-2-methylprop-2-enoic acid
CID 69194959
2-amino-1-(5-chlorothiophen-2-yl)-2-phenylpropan-1-one
CID 116563850
3-amino-1-(5-chlorothiophen-2-yl)-2,2,3-trimethylbutan-1-one
CID 116573539
1-tert-butyl-4-(2,2-dichloroethenyl)benzene
CID 23186111
(Z)-4-(4-tert-butylphenyl)-3-methylbut-3-en-2-one
CID 22813555
4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoic acid
CID 4565332
N-(2-amino-2-methylpropyl)-5-chlorothiophene-2-carboxamide
CID 81483239
5-chloro-N-(2,3-dihydroxy-2-methylpropyl)thiophene-2-carboxamide
CID 66170632

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)prop-2-enoic acid (CID 83954336) is (E)-3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)prop-2-enoic acid is CC(C)(C)c1ccc(/C=C(\C(=O)O)c2ccc(Cl)s2)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)prop-2-enoic acid?
The InChIKey is URQXKRZTWIONHD-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H17ClO2S/c1-17(2,3)12-6-4-11(5-7-12)10-13(16(19)20)14-8-9-15(18)21-14/h4-10H,1-3H3,(H,19,20)/b13-10-.
What are the key properties of (E)-3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)prop-2-enoic acid?
(E)-3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)prop-2-enoic acid has a molecular weight of 320.84 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-2-(5-chlorothiophen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 83954336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).